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All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Tracking the Martian CO2 Polar Ice Caps in Infrared Images

Researchers at NASA s Jet Propulsion Laboratory have developed a method for automatically tracking the polar caps on Mars as they advance and recede each year (see figure). The seasonal Mars polar caps are composed mainly of CO2 ice and are therefore cold enough to stand out clearly in infrared data collected by the Thermal Emission Imaging System (THEMIS) onboard the Mars Odyssey spacecraft. The Bimodal Image Temperature (BIT) histogram analysis algorithm analyzes raw, uncalibrated data to identify images that contain both "cold" ("polar cap") and "warm" ("not polar cap") pixels. The algorithm dynamically identifies the temperature that separates these two regions. This flexibility is critical, because in the absence of any calibration, the threshold temperature can vary significantly from image to image. Using the identified threshold, the algorithm classifies each pixel in the image as "polar cap" or "not polar cap," then identifies the image row that contains the spatial transition from "polar cap" to "not polar cap." While this method is useful for analyzing data that has already been returned by THEMIS, it has even more significance with respect to data that has not yet been collected. Instead of seeking the polar cap only in specific, targeted images, the simplicity and efficiency of this method makes it feasible for direct, onboard use. That is, THEMIS could continuously monitor its observations for any detections of the polar-cap edge, producing detections over a wide range of spatial and temporal conditions. This effort can greatly contribute to our understanding of long-term climatic change on Mars.

Wagstaff, Kiri L.↗
DOE OSTI2014

Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene

The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

γ-Ray spectroscopy using a binned likelihood approach

The measurement of a reaction cross section from a pulse height spectrum is a ubiquitous problem in experimental nuclear physics. In γ-ray spectroscopy, this is accomplished frequently by measuring the intensity of full-energy primary transition peaks and correcting the intensities for experimental artifacts, such as detection efficiencies and angular correlations. Implicit in this procedure is the assumption that full-energy peaks do not overlap with any secondary peaks, escape peaks, or environmental back- grounds. However, for complex γ-ray cascades, this is often not the case. Furthermore, this technique is difficult to adapt for coincidence spectroscopy, where intensities depend not only on the detection efficiency, but also the detailed decay scheme. We present a method that incorporates the intensities of the entire spectrum (e.g., primary and secondary transition peaks, escape peaks, Compton continua, etc.) into a statistical model, where the transition intensities and branching ratios can be determined using Bayesian statistical inference. This new method provides an elegant solution to the difficulties associated with analyzing coincidence spectra. Finally, we describe it in detail and examine its efficacy in the analysis of 18 O(p,γ) 19 F and 25 Mg(p,γ) 26 Al resonance data. For the 18 O(p,γ) 19 F reaction, the measured branching ratios improve upon the literature values, with a factor of 3 reduction in the uncertainties.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Magic wavelengths near 800 nm for precision spectroscopy of an inner-shell transition in thulium atoms

Differential dynamic polarisability of the inner-shell clock transition at a wavelength of 1.14 μm in the thulium atom is measured by the method of precision laser spectroscopy in the spectral range of 800 – 860 nm. Experimental data approximated by a theoretical model yield the probability of the transition at λ = 809.5 nm: A{sub 809.5} = 460(70) s{sup −1}. The values of two magic wavelengths are obtained experimentally, namely, λ{sub m1} = 807.727(18) nm and λ{sub m2} = 813.3(2) nm, the wavelength of λ{sub m1} being determined for the first time. Main parameters of an optical lattice at these wavelengths are compared and a conclusion is made that trapping thulium atoms in an optical lattice at λ{sub m2} is preferable for optical clock operation. (laser frequency standards)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Direct comparison of elastic incoherent neutron scattering experiments with molecular dynamics simulations of DMPC phase transitions

Neutron scattering techniques have been employed to investigate 1,2-dimyristoyl-sn-glycero-3- phosphocholine (DMPC) membranes in the form of multilamellar vesicles (MLVs) and deposited, stacked multilamellar-bilayers (MLBs), covering transitions from the gel to the liquid phase. Neutron diffraction was used to characterise the samples in terms of transition temperatures, whereas elastic incoherent neutron scattering (EINS) demonstrates that the dynamics on the sub-macromolecular length-scale and pico- to nano-second time-scale are correlated with the structural transitions through a discontinuity in the observed elastic intensities and the derived mean square displacements. Molecular dynamics simulations have been performed in parallel focussing on the length-, time- and temperature-scales of the neutron experiments. They correctly reproduce the structural features of the main gel-liquid phase transition. Particular emphasis is placed on the dynamical amplitudes derived from experiment and simulations. Two methods are used to analyse the experimental data and mean square displacements. They agree within a factor of 2 irrespective of the probed time-scale, i.e. the instrument utilized. Mean square displacements computed from simulations show a comparable level of agreement with the experimental values, albeit, the best match with the two methods varies for the two instruments. Consequently, experiments and simulations together give a consistent picture of the structural and dynamical aspects of the main lipid transition and provide a basis for future, theoretical modelling of dynamics and phase behaviour in membranes. The need for more detailed analytical models is pointed out by the remaining variation of the dynamical amplitudes derived in two different ways from experiments on the one hand and simulations on the other.

Aoun, Bachir↗
NASA NTRS1980

Comparison of quick-look plume heating calculations and Monte Carlo direct simulation

A quick-look method has been developed for estimating convective heat flux due to plume impingement in the transition flow regime on a concave surface surrounding a rocket nozzle. Comparison with the flowfield and heat fluxes computed by the Monte Carlo Direct Simulation Method show the quick-look method to be conservative. Assumptions regarding the nature of the flowfield based on engineering judgment were shown to be essentially valid. Further, the assumption of free molecular impingement was shown to be non-conservative for portions of the surface. Potential refinements of the quick-look method are discussed.

Guernsey, C. S.↗
DOE OSTI2018

Density of States and the Ground State Structure in the Ising Model on a Kagome Lattice with Consideration for Next-Nearest-Neighbor Interaction

Phase transitions and thermodynamic properties have been studied in the two-dimensional antiferromagnetic Ising model on a Kagome lattice by the Monte Carlo method with consideration for both nearest- and next-nearest-neighbor interaction. Using the histogram data analysis method, it has been shown that the studied model is characterized by a second-order phase transition. The temperature dependence of thermodynamic parameters has been revealed to exhibit abnormal behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Antenna pattern control using impedence surfaces

During this research period, September 16, 1990 to March 15, 1991, a design method for selecting a low-loss impedance material coating for a horn antenna pattern control has been developed. This method and the stepped waveguide technique can be employed to accurately compute the electromagnetic wave phenomenon inside the transition region of the horn antenna, with or without the impedance surfaces, from the feed to the radiating aperture. For moment method solutions of the electric and magnetic current distributions on the radiating aperture and the outer surface of the horn antenna, triangular surface-patch modes are introduced to replace the sinusoidal surface-patch modes as expansion and testing functions to provide a more physical expansion of the current distributions. In the synthesis problem, a numerical optimization process is formulated to minimize the error function between the desired waveguide modes and the modes provided by the horn transition with impedance surfaces. Since the modes generated by the horn transition with impedance surface are computed by analytical techniques, the computational error involved in the synthesis of the antenna pattern is minimum. Therefore, the instability problem can be avoided. A preliminary implementation of the techniques has demonstrated that the developed theory of the horn antenna pattern control using the impedance surfaces is realizable.

Balanis, Constantine A.↗
DOE OSTI2015

Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with different properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Two patterns of PT-symmetry breakdown in a non-numerical six-state simulation

Highlights: • Hot topic (PT symmetry breakdown in quantum theory) studied. • Next to elementary toy model considered. • Characteristic features (like quantum phase transitions) sampled. • Surprisingly, the results are non-numerical. • The method (inverse-function treatment) is brand new. - Abstract: Three-parametric family of non-Hermitian but PT-symmetric six-by-six matrix Hamiltonians H{sup (6)}(x,y,z) is considered. The PT-symmetry remains spontaneously unbroken (i.e., the spectrum of the bound-state energies remains real so that the unitary-evolution stability of the quantum system in question is shown guaranteed) in a non-empty domain D{sup (physical)} of parameters x,y,z. The construction of the exceptional-point (EP) boundary ∂D{sup (physical)} of the physical domain is preformed using an innovative non-numerical implicit-function-construction strategy. The topology of the resulting EP boundary of the spontaneous PT-symmetry breakdown (i.e., of the physical “horizon of stability”) is shown similar to its much more elementary N=4 predecessor. Again, it is shown to consist of two components, viz., of the region of the quantum phase transitions of the first kind (during which at least some of the energies become complex) and of the quantum phase transitions of the second kind (during which some of the level pairs only cross but remain real).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

One of the greatest challenges for the theoretical study of transition-metal-containing compounds is the treatment of intrinsically multi-configurational atoms and molecules, which require a multireference (MR) treatment in wave function theory. The accuracy of density functional theory for this kind of system is still being explored. Here, we continue that exploration by presenting the predictions of 42 exchange-correlation (xc) functionals of 11 types [local spin density approximation (LSDA), generalized gradient approximation (GGA), nonseparable gradient approximation (NGA), global-hybrid GGA, meta-GGA, meta-NGA, global-hybrid meta-GGA, range-separated hybrid GGA, range-separated hybrid meta-GGA, range-separated hybrid meta-NGA, and DFT augmented with molecular mechanics damped dispersion (DFT-D)]. DFT-D is tested both for Grimme’s DFT-D3(BJ) model with Becke-Johnson damping and for ωB97X-D, which has the empirical atom-atom dispersion parametrized by Chai and Head-Gordon. The Hartree-Fock (HF) method has also been included because it can be viewed as a functional with 100% HF exchange and no correlation. These methods are tested against a database including 70 first-transition-row (3d) transition metal-containing molecules (19 single-reference molecules and 51 MR molecules), all of which have estimated experimental uncertainties equal to or less than 2.0 kcal/mol in the heat of formation. We analyze the accuracy in terms of the atomization energy per bond instead of the enthalpy of formation of the molecule because it allows us to test electronic energies without the possibility of cancellation of errors in electronic energies with errors in vibrational energies. All the density functional and HF wave functions have been optimized to a stable solution, in which the spatial symmetry is allowed to be broken to minimize the energy to a stable solution. We find that Ï„-HCTHhyb has the smallest mean unsigned error (MUE) in average bond energy, in particular 2.5 kcal/mol, for the full set of 70 molecules, and it also gives the smallest MUE for MR systems. For single-reference systems, MPW1B95 has the best performance, with an MUE of 1.6 kcal/mol. Among local functionals, which are the least expensive, the best performance (MUE = 3.9 kcal/mol) for the total database is achieved by OreLYP, OLYP, M06-L, and τ-HCTH. It is observed that adding HF exchange does not guarantee better accuracy for GGAs or for the NGA, but inclusion of the kinetic energy densities can benefit the GGAs and NGA calculations. The metal hydrides and metal oxides are demonstrated to be most difficult bond types to predict, and CrO 3 , FeH, CrO, VH and MnS are found to be the most difficult molecules to predict. The middle transition metals (V, Cr, and Mn) lead to larger errors on average than either the early or late transition metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Discovering phases, phase transitions, and crossovers through unsupervised machine learning: A critical examination

Here, we apply unsupervised machine learning techniques, mainly principal component analysis (PCA), to compare and contrast the phase behavior and phase transitions in several classical spin models - the square and triangular-lattice Ising models, the Blume-Capel model, a highly degenerate biquadratic-exchange spin-one Ising (BSI) model, and the 2D XY model, and examine critically what machine learning is teaching us. We find that quantified principal components from PCA not only allow exploration of different phases and symmetry-breaking, but can distinguish phase transition types and locate critical points. We show that the corresponding weight vectors have a clear physical interpretation, which is particularly interesting in the frustrated models such as the triangular antiferromagnet, where they can point to incipient orders. Unlike the other well-studied models, the properties of the BSI model are less well known. Using both PCA and conventional Monte Carlo analysis, we demonstrate that the BSI model shows an absence of phase transition and macroscopic ground-state degeneracy. The failure to capture the 'charge' correlations (vorticity) in the BSI model (XY model) from raw spin configurations points to some of the limitations of PCA. Finally, we employ a nonlinear unsupervised machine learning procedure, the 'antoencoder method', and demonstrate that it too can be trained to capture phase transitions and critical points.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Memory effect and phase transition in a hierarchical trap model for spin glasses

Here, we introduce an efficient dynamical tree method that enables us to explicitly demonstrate the thermoremanent magnetization memory effect in a hierarchical energy landscape. Our simulation nicely reproduces the nontrivial waiting-time and waiting-temperature dependences in this nonequilibrium phenomenon. We further investigate the condensation effect, in which a small set of microstates dominates the thermodynamic behavior in the multilayer trap model. Importantly, a structural phase transition of the multilayer tree model is shown to coincide with the onset of the condensation phenomenon. Our results underscore the importance of hierarchical structure and demonstrate the intimate relation between the glassy behavior and structure of barrier trees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

New insights into designing metallacarborane based room temperature hydrogen storage media

Metallacarboranes are promising towards realizing room temperature hydrogen storage media because of the presence of both transition metal and carbon atoms. In metallacarborane clusters, the transition metal adsorbs hydrogen molecules and carbon can link these clusters to form metal organic framework, which can serve as a complete storage medium. Using first principles density functional calculations, we chalk out the underlying principles of designing an efficient metallacarborane based hydrogen storage media. The storage capacity of hydrogen depends upon the number of available transition metal d-orbitals, number of carbons, and dopant atoms in the cluster. These factors control the amount of charge transfer from metal to the cluster, thereby affecting the number of adsorbed hydrogen molecules. This correlation between the charge transfer and storage capacity is general in nature, and can be applied to designing efficient hydrogen storage systems. Following this strategy, a search for the best metallacarborane was carried out in which Sc based monocarborane was found to be the most promising H{sub 2} sorbent material with a 9 wt.% of reversible storage at ambient pressure and temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Time evolution of electron flow in a model diode: Non-perturbative analysis

Using a combination of Eulerian and Lagrangian variables we study the time evolution of the electron flow from a no-current state to a final state with the stationary current in a planar one-dimensional diode. The electrons can be injected externally or generated by the cathode via field emission governed by a current-field law. The initial zero current regime is replaced suddenly by injection or, in the case of field emission, by jumping the anode voltage from zero to a constant positive value. The case of equipotential electrodes and fixed injection is studied along with a positive anode potential. When the current is fixed externally, the approach to the stationary state goes without oscillations if the initial electron velocity is high enough and the anode can absorb the injected flow. Otherwise the accumulated space charge creates a potential barrier which reflects the flow and leads to its oscillations, but our method of analysis is invalid in such conditions. In the field emission case the flow goes to its stationary state through a train of decaying oscillations whose period is of the order of the electron transit time, in agreement with earlier studies based on perturbation techniques. Our approximate method does not permit very high cathode emissivity although the method works when the stationary current density is only about 10% smaller than the Child-Langmuir limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Dependence of nuclear quadrupole resonance transitions on the electric field gradient asymmetry parameter for nuclides with half-integer spins

Allowed transition energies and eigenstate expansions have been calculated and tabulated in numerical form as functions of the electric field gradient asymmetry parameter for the zero field Hamiltonian of quadrupolar nuclides with I=3/2,5/2,7/2, and 9/2. These results are essential to interpret nuclear quadrupole resonance (NQR) spectra and extract accurate values of the electric field gradient tensors. Applications of NQR methods to studies of electronic structure in heavy element systems are proposed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Microstructure, magnetic and electric properties of BaTiO{sub 3}–Ni{sub 0.5}Zn{sub 0.5}Fe{sub 1.5}Cr{sub 0.5}O{sub 4} nanocomposite

Highlights: ► BaTiO{sub 3}/Ni{sub 0.5}Zn{sub 0.5}Fe{sub 1.5}Cr{sub 0.5}O{sub 4} nanocomposites were synthesized by the sol–gel method. ► A large induced strain is induced in the composite. ► The ferroelectric phase transition dependence on the amount of ferrite. - Abstract: xBaTiO{sub 3} + (1 − x)Ni{sub 0.5}Zn{sub 0.5}Fe{sub 1.5}Cr{sub 0.5}O{sub 4} (x = 0.35, 0.5, 0.65) nanocomposites were synthesized by the sol–gel method. The two corresponding intended nanocomposites phases were confirmed by X-ray diffraction, no other foreign phases were present. The microstrain of the nanocomposite was found to depend on the ratio amount of BaTiO{sub 3} (BTO) in the nanocomposites. The tetragonality ratio c/a of BTO approximates its values to be (a = c) at concentration of 65% BTO. Magnetic properties showed superparamgnetic behavior at room temperature. The temperature dependent of dielectric constant measurements showed that the Curie temperature (T{sub c}) of the ferroelectric phase transition varies with different composites ratio. The dielectric properties of the composite increased with increase of ferrite content. The compressed stress generated by the lattice mismatch of the in planes at the interface of the ferroelectric and magnetic phases cause large strain. The mediation of this strain causes strong electromagnetic coupling creating new materials with good quality.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Design of a Jettison System For Space Transit Vehicles

Many options to re-use waste are currently being developed by NASA. These include combustion, compaction, torrefaction, and converting waste materials to an easily stored base polymer for future use. Human exploration missions require large amounts of supplies such as food, clothing and spare parts. A many-month journey to Mars will result in the generation of a substantial amount of problematic waste products. It is thought that this waste must be discarded to enable a Mars transit mission. The most cost-effective, reliable, and safest method to address this problem may be to simply jettison these materials from the spacecraft. The ability to jettison requires a multi-component integrated system design. Major components include a launcher, airlocks, trash bags, and tracking system. Depending upon mission requirements, a jettison dedicated airlock may be necessary. In other cases, the crew airlock might be all that’s needed. Examples of what to jettison include food waste, fecal containers, broken equipment, foam, expendables, hygiene products, health items, wipes, and clothing. The most important design factor is always crew safety. Other features to consider are loss of air due to the inefficiencies of vacuum pumps in the airlock, outgassing from the bags, and liquids condensing on the airlock that result in unwanted coatings. The launching system design must consider many different features: while in planetary orbit, a minimum exit velocity is necessary so the jettisoned material will not complete an orbit only to return and strike the ship. Also, for planetary protection issues, enabling waste to be sent to distant non-critical locations is highly desirable. When the space craft is in planetary transit to say, Mars, the jettison exit velocity should be low if the material is not released along the direction of travel. This is to minimize trajectory perturbations due to jettison-imposed torque on the spacecraft. Design considerations for the launcher include exit velocity, power consumption, volume and mass of material jettisoned, and frequency of jettison. Finally, the launcher must be able to handle many different types and shapes of waste products. This paper will discuss these design issues and give guidance to a pathway forward.

Steve Sepka↗

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